The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
hexyloxybenzene ID: ALA3752309
Chembl Id: CHEMBL3752309
Cas Number: 1132-66-7
PubChem CID: 517985
Max Phase: Preclinical
Molecular Formula: C12H18O
Molecular Weight: 178.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCOc1ccccc1
Standard InChI: InChI=1S/C12H18O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
Standard InChI Key: KNRQFACTBMDELK-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 178.27Molecular Weight (Monoisotopic): 178.1358AlogP: 3.65#Rotatable Bonds: 6Polar Surface Area: 9.23Molecular Species: NEUTRALHBA: 1HBD: 0#RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.03CX LogD: 4.03Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.60Np Likeness Score: -0.41
References 1. Bucio-Cano A, Reyes-Arellano A, Correa-Basurto J, Bello M, Torres-Jaramillo J, Salgado-Zamora H, Curiel-Quesada E, Peralta-Cruz J, Avila-Sorrosa A.. (2015) Targeting quorum sensing by designing azoline derivatives to inhibit the N-hexanoyl homoserine lactone-receptor CviR: Synthesis as well as biological and theoretical evaluations., 23 (24): [PMID:26654469 ] [10.1016/j.bmc.2015.10.046 ]